(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol

C20H35NO2 — CID 132916636

IUPAC(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
SMILESCCCCCCCCCOc1ccc(CC[C@](C)(N)CO)cc1
InChIInChI=1S/C20H35NO2/c1-3-4-5-6-7-8-9-16-23-19-12-10-18(11-13-19)14-15-20(2,21)17-22/h10-13,22H,3-9,14-17,21H2,1-2H3/t20-/m0/s1
InChIKeyJCFHWXOPODYSKO-FQEVSTJZSA-N
MW321.50 g/mol
LogP4.46
Rot. Bonds13

About (2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol

(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol (PubChem CID 132916636) has the molecular formula C20H35NO2 and a molecular weight of 321.50 g/mol. Its IUPAC name is (2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
PubChem CID132916636
Molecular FormulaC20H35NO2
Molecular Weight321.50 g/mol
Exact Mass321.27
IUPAC Name(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
SMILESCCCCCCCCCOc1ccc(CC[C@](C)(N)CO)cc1
InChIInChI=1S/C20H35NO2/c1-3-4-5-6-7-8-9-16-23-19-12-10-18(11-13-19)14-15-20(2,21)17-22/h10-13,22H,3-9,14-17,21H2,1-2H3/t20-/m0/s1
InChIKeyJCFHWXOPODYSKO-FQEVSTJZSA-N
XLogP4.46
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.50
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride
CID 45261292
2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
CID 11772019
(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutan-1-ol
CID 59655604
2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride
CID 160514502
2-amino-4-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-methylbutan-1-ol
CID 66768430
2-amino-2-[2-(4-heptoxyphenyl)ethyl]-3-methylbutan-1-ol;hydrochloride
CID 22439347
(2R)-2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol;hydrochloride
CID 86606737
2-(dimethylamino)-2-[2-(4-heptoxyphenyl)ethyl]propane-1,3-diol
CID 169450532
2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol
CID 22618767
2-amino-2-methyl-5-(4-propoxyphenoxy)pentan-1-ol
CID 64802925

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol?
The IUPAC name of (2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol (CID 132916636) is (2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol.
What is the SMILES notation for (2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol?
The canonical SMILES for (2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol is CCCCCCCCCOc1ccc(CC[C@](C)(N)CO)cc1.
What is the InChIKey of (2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol?
The InChIKey is JCFHWXOPODYSKO-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H35NO2/c1-3-4-5-6-7-8-9-16-23-19-12-10-18(11-13-19)14-15-20(2,21)17-22/h10-13,22H,3-9,14-17,21H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol?
(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol has a molecular weight of 321.50 g/mol, XLogP of 4.46, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol is sourced from PubChem (CID 132916636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).